Calculating the p K a value for a Brønsted acid is very hard, like really hard. A full thermodynamic cycle (fig. 1) needs to be calculated along with the high-accuracy solvation free energy for each of the species under consideration, not to mention the use of expensive methods which will be reviewed here in another post in two weeks time.

Just as I was thinking about the state of Mexican scientific environment in the global scale, Prof. Dr. Gabriel Merino from CINVESTAV comes and gets this prize awarded by the International Center for Theoretical Physics (ICTP) and the Quantum ESPRESSO Foundation, showing us all that great science is possible even under pressing circumstances.

The video below is a sad recount of the scientific conditions in Mexico that have driven an enormous amount of brain power to other countries. Doing science is always a hard endeavour but in developing countries is also filled with so many hurdles that it makes you wonder if it is all worth the constant frustration.

The RMFQT meeting is a long standing tradition within the Mexican Comp.Chem. community; a tradition that is now transcending our borders as more and more foreign students and researchers take part of this party, for it is a festive occasion indeed. This was the first time the RMFQT was held at a private institute, The Monterrey Institute of Technology. As in previous years, our lab contributed with a four posters and one talk by yours truly.

Two new papers on the development of chemosensors for different applications were recently published and we had the opportunity to participate in both with the calculation of electronic interactions.

The Weak Link Approach (WLA) is a successful strategy for allosterically controlling the formation of cavities¹ and the access to them² through the action of reversible hemilabile-bond formation around an organometallic center.

To chem or not -quite- too chem, that is the ChemNobel question: Whether ’tis Nobeler in the mind to suffer The curly arrows of organic fortune Or to take rays against a sea of crystals And by diffracting end them. Me (With sincere apologies to WS) Every year, in late September -like most chemists- I […]

The HOMO – LUMO orbitals are central to the Frontier Molecular Orbital (FMO) Theory devised by Kenichi Fukui back in the fifties. The central tenet of the FMO theory resides on the idea that most of chemical reactivity is dominated by the interaction between these orbitals in an electron donor-acceptor pair, in which the most readily available electrons of the former arise from the HOMO and will land at the LUMO in the latter.

Nuclear Magnetic Resonance is a most powerful tool for elucidating the structure of diamagnetic compounds, which makes it practically universal for the study of organic chemistry, therefore the calculation of ¹ H and ¹³ C chemical shifts, as well as coupling constants, is extremely helpful in the assignment of measured signals on a spectrum to an actual functional group.

Calculation of interaction energies is one of those things people are more concerned with and is also something mostly done wrong. The so called ‘ gold standard ‘ according to Pavel Hobza for calculating supramolecular interaction energies is the CCSD(T)/CBS level of theory, which is highly impractical for most cases beyond 50 or so light atoms.

Mental health problems in graduate students have existed for ages. The constant and ever-increasing competition both in and out of the academic realm puts an extra toll on young students who already must deal with harsh economic conditions, an uncertain future, and the general unrecognition from society, not to mention sometimes a bullying environment from advisors.